1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid

HCID 44206103

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Grundinformationen

CAS: 862574-88-7
Standard-SMILES: O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: IELWGOUPQRHXLS-UHFFFAOYSA-N
Summenformel: C11H8F2O4
Durchschnittliche Molmasse: 242,17 g/mol
Monoisotopische Masse: 242,03906518

Namen und Bezeichner

Bevorzugter Name: 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid
IUPAC: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
Englischer Name: 1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarboxylicacid
Summenformel: C11H8F2O4
Molmasse: 242.18

Namen und Synonyme

1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acidRefChem:420191800-301-4862574-88-71-(2,2-Difluorobenzo[1,3]dioxol-5-yl)-cyclopropanecarboxylic acid1-(2,2-DIFLUOROBENZO[D][1,3]DIOXOL-5-YL)CYCLOPROPANECARBOXYLIC ACID1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acidMFCD131900011-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarboxylicacid1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarboxylic acid1-(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)CYCLOPROPANE-1-CARBOXYLIC ACID1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxylic acid

Weitere Namen anzeigen

1-(2,2-Difluorobenzodioxol-5-yl)cyclopropanecarboxylic acid1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarboxylicEOS-610001-(2,2-DifLuorobenzo[1,3]dioxoLLumacator intermediateTezacaftor intermediate 031-(2,2-Difluorobenzo[1,3]dioxol-5-yl)1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropan

1-(22-Difluorobenzo[13]dioxol-5-yl)-cyclopropanecarboxylic acid1-(2,2-Difluorobenzo(d)(1,3)dioxol-5-yl)cyclopropanecarboxylic acid1-(2,2-Difluorobenzo[1,3]dioxol-5-yl)cyclopropanecarboxylic acid1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic Acid;1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic Acid;1-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic Acid;1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxylic Acid;1-(2,2-Difluorobenzodioxol-5-yl)cyclopropanecarboxylic Acid;Cyclopropanecarboxylic acid, 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-EC 800-301-4SCHEMBL350751orb3031721

Datenbank-Bezeichner

CAS: 862574-88-7
PubChem CID: 44206103
DTXSID: DTXSID00657891
EC Number: 800-301-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 17
Formalladung: 0
Komplexität: 353

Experimentelle und physikochemische Eigenschaften

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physikochemische Eigenschaften

Siedepunkt: 331.1 · 331.1±42.0 °C(Predicted)
Dichte: 1.59 · 1.59±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform; Dichloromethane; Methanol
pka: 4.03 · 4.03±0.20(Predicted)
Aggregatzustand: Solid
Farbe: White
InChI: InChI=1S/C11H8F2O4/c12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKey: IELWGOUPQRHXLS-UHFFFAOYSA-N
SMILES: C1(C2=CC=C3OC(F)(F)OC3=C2)(C(O)=O)CC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 21-10-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/8877

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

hs_code: 2932990025
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

Verwenden1-(2,2-Difluorobenzo[1,3]dioxol-5-yl)cyclopropanecarboxylic Acid is used in processes for preparation of Tezacaftor and intermediates thereof.